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1.
Nada Kouti Hulita Aleksandar Danilovski Darko Fili Marina Marinkovi Ernest Metrovi Miljenko Dumi 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(11):o648-o651
The structures of the three title isomers, namely 4‐(2‐methylanilino)pyridine‐3‐sulfonamide, (I), 4‐(3‐methylanilino)pyridine‐3‐sulfonamide, (II), and 4‐(4‐methylanilino)pyridine‐3‐sulfonamide, (III), all C12H13N3O2S, differ in their hydrogen‐bonding arrangements. In all three molecules, the conformation of the 4‐aminopyridine‐3‐sulfonamide moiety is conserved by an intramolecular N—H⋯O hydrogen bond and a C—H⋯O interaction. In the supramolecular structures of all three isomers, similar C(6) chains are formed via intermolecular N—H⋯N hydrogen bonds. N—H⋯O hydrogen bonds lead to C(4) chains in (I), and to R22(8) centrosymmetric dimers in (II) and (III). In each isomer, the overall effect of all hydrogen bonds is to form layer structures. 相似文献
2.
Onur ahin Orhan Büyükgüngr Selami amaz Nurhan Gümrüküolu Cihan Kantar 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(11):o643-o646
The title compounds, C10H12N4, (I), and C9H10N4, (II), have been synthesized and characterized both spectroscopically and structurally. The dihedral angles between the triazole and benzene ring planes are 26.59 (9) and 42.34 (2)°, respectively. In (I), molecules are linked principally by N—H⋯N hydrogen bonds involving the amino NH2 group and a triazole N atom, forming R44(20) and R24(10) rings which link to give a three‐dimensional network of molecules. The hydrogen bonding is supported by two different C—H⋯π interactions from the tolyl ring to either a triazole ring or a tolyl ring in neighboring molecules. In (II), intermolecular hydrogen bonds and C—H⋯π interactions produce R34(15) and R44(21) rings. 相似文献
3.
Alexander S. Lyakhov Ludmila S. Ivashkevich Vladimir L. Survilo Alexander M. Kipnis Tatjana V. Trukhachova 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(9):o365-o368
The title compounds, C8H11NO, (I), and 2C8H12NO+·C4H4O42−, (II), both crystallize in the monoclinic space group P21/c. In the crystal structure of (I), intermolecular O—H...N hydrogen bonds combine the molecules into polymeric chains extending along the c axis. The chains are linked by C—H...π interactions between the methylene H atoms and the pyridine rings into polymeric layers parallel to the ac plane. In the crystal structure of (II), the succinate anion lies on an inversion centre. Its carboxylate groups interact with the 2‐ethyl‐3‐hydroxy‐6‐methylpyridinium cations via intermolecular N—H...O hydrogen bonds with the pyridine ring H atoms and O—H...O hydrogen bonds with the hydroxy H atoms to form polymeric chains, which extend along the [01] direction and comprise R44(18) hydrogen‐bonded ring motifs. These chains are linked to form a three‐dimensional network through nonclassical C—H...O hydrogen bonds between the pyridine ring H atoms and the hydroxy‐group O atoms of neighbouring cations. π–π interactions between the pyridine rings and C—H...π interactions between the methylene H atoms of the succinate anion and the pyridine rings are also present in this network. 相似文献
4.
Dominik Cin
i Branko Kaitner 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(2):o101-o104
In the title compounds, C7H8NO2+·Br−, (I), and C7H8NO2+·I−, (II), the asymmetric unit contains a discrete 3‐carboxyanilinium cation, with a protonated amine group, and a halide anion. The compounds are not isostructural, and the crystal structures of (I) and (II) are characterized by different two‐dimensional hydrogen‐bonded networks. The ions in (I) are connected into ladder‐like ribbons via N—H...Br hydrogen bonds, while classic cyclic O—H...O hydrogen bonds between adjacent carboxylic acid functions link adjacent ribbons to give three characteristic graph‐set motifs, viz. C21(4), R42(8) and R22(8). The ions in (II) are connected via N—H...I, N—H...O and O—H...I hydrogen bonds, also with three characteristic graph‐set motifs, viz. C(7), C21(4) and R42(18), but an O—H...O interaction is not present. 相似文献
5.
Yavuz Kysal amil Ik Gülay ahin Erhan Palaska 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(9):o542-o544
The structures of N‐ethyl‐3‐(4‐fluorophenyl)‐5‐(4‐methoxyphenyl)‐2‐pyrazoline‐1‐thiocarboxamide, C19H20FN3OS, (I), and 3‐(4‐fluorophenyl)‐N‐methyl‐5‐(4‐methylphenyl)‐2‐pyrazoline‐1‐thiocarboxamide, C18H18FN3S, (II), have similar geometric parameters. The methoxy/methyl‐substituted phenyl groups are almost perpendicular to the pyrazoline (pyraz) ring [interplanar angles of 89.29 (8) and 80.39 (10)° for (I) and (II), respectively], which is coplanar with the fluorophenyl ring [interplanar angles of 5.72 (9) and 10.48 (10)°]. The pyrazoline ring approximates an envelope conformation in both structures, with the two‐coordinate N atom involved in an intramolecular N—H⋯Npyraz interaction. In (I), N—H⋯O and C—H⋯S intermolecular hydrogen bonds are the primary interactions, whereas in (II), there are no intermolecular hydrogen bonds. 相似文献
6.
《Acta Crystallographica. Section C, Structural Chemistry》2018,74(3):325-331
Aminopyrimidine derivatives are biologically important as they are components of nucleic acids and drugs. The crystals of two new salts, namely cytosinium 6‐chloronicotinate monohydrate, C4H6N3O+·C6H3ClNO2−·H2O, ( I ), and 5‐bromo‐6‐methylisocytosinium hydrogen sulfate (or 2‐amino‐5‐bromo‐4‐oxo‐6‐methylpyrimidinium hydrogen sulfate), C5H7BrN3O+·HSO4−, ( II ), have been prepared and characterized by single‐crystal X‐ray diffraction. The pyrimidine ring of both compounds is protonated at the imine N atom. In hydrated salt ( I ), the primary R22(8) ring motif (supramolecular heterosynthon) is formed via a pair of N—H…O(carboxylate) hydrogen bonds. The cations, anions and water molecule are hydrogen bonded through N—H…O, N—H…N, O—H…O and C—H…O hydrogen bonds, forming R22(8), R32(7) and R55(21) motifs, leading to a hydrogen‐bonded supramolecular sheet structure. The supramolecular double sheet structure is formed via water–carboxylate O—H…O hydrogen bonds and π–π interactions between the anions and the cations. In salt ( II ), the hydrogen sulfate ions are linked via O—H…O hydrogen bonds to generate zigzag chains. The aminopyrimidinium cations are embedded between these zigzag chains. Each hydrogen sulfate ion bridges two cations via pairs of N—H…O hydrogen bonds and vice versa, generating two R22(8) ring motifs (supramolecular heterosynthon). The cations also interact with one another via halogen–halogen (Br…Br) and halogen–oxygen (Br…O) interactions. 相似文献
7.
Kaliyaperumal Thanigaimani Periasamy Devi Packianathan Thomas Muthiah Daniel E. Lynch Ray J. Butcher 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(7):o324-o328
In 2,4‐diamino‐6‐methyl‐1,3,5‐triazin‐1‐ium (acetoguanaminium) hydrogen phthalate, C4H8N5+·C8H5O4−, (I), acetoguanaminium hydrogen maleate, C4H8N5+·C4H3O4−, (II), and acetoguanaminium 3‐hydroxypicolinate monohydrate, C4H8N5+·C6H4NO3−·H2O, (III), the acetoguanaminium cations interact with the carboxylate groups of the corresponding anions via a pair of nearly parallel N—H...O hydrogen bonds, forming R22(8) ring motifs. In (II) and (III), N—H...N base‐pairing is observed, while there is none in (I). In (II), a series of fused R32(8), R22(8) and R32(8) hydrogen‐bonded rings plus fused R22(8), R62(12) and R22(8) ring motifs occur alternately, aggregating into a supramolecular ladder‐like arrangement. In (III), R22(8) motifs occur on either side of a further ring formed by pairs of N—H...O hydrogen bonds, forming an array of three fused hydrogen‐bonded rings. In (I) and (II), the anions form a typical intramolecular O—H...O hydrogen bond with graph set S(7), whereas in (III) an intramolecular hydrogen bond with graph set S(6) is formed. 相似文献
8.
Madhukar Hemamalini Packianathan Thomas Muthiah Gabriele Bocelli Andrea Cantoni 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(4):o284-o286
In the title compound, C10H9N2+·C9H5INO4S−·2H2O, the 4,4′‐bipyridine molecule is protonated at one of the pyridine N atoms. These moieties self‐assemble into a supramolecular chain along the a axis through N—H⋯N hydrogen bonds. The quinolinol OH group acts as a donor with respect to a sulfonate O atom [O—H⋯O(sulfonate)] and acts as an acceptor with respect to a C—H group of ferron [C—H⋯O(hydroxy)], forming a supramolecular chain along the b axis. These two types of supramolecular chains (one type made up of bipyridine motifs and the other made up of sulfoxine motifs) interact viaπ–π stacking, generating a three‐dimensional framework. These chains are further crosslinked by C—H⋯O hydrogen bonds and O—H⋯O hydrogen bonds involving water molecules. 相似文献
9.
Takeo Fukunaga Setsuo Kashino Hiroyuki Ishida 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(10):o718-o722
Tartronic acid forms a hydrogen‐bonded complex, C5H5NO·C3H4O5, (I), with 2‐pyridone, while it forms acid salts, namely 3‐hydroxypyridinium hydrogen tartronate, (II), and 4‐hydroxypyridinium hydrogen tartronate, (III), both C5H6NO+·C3H3O5−, with 3‐hydroxypyridine and 4‐hydroxypyridine, respectively. In (I), the pyridone molecules and the acid molecules form R(8) and R(10) hydrogen‐bonded rings, respectively, around the inversion centres. In (II) and (III), the cations and anions are linked by N—H⋯O and O—H⋯O hydrogen bonds to form a hydrogen‐bonded chain. In each of (I), (II) and (III), an intermolecular hydrogen bond is formed between a carboxyl group and the hydroxyl group attached to the central C atom, and in (I), the hydroxyl group participates in an intramolecular hydrogen bond with a carbonyl group. No intermolecular hydrogen bond is formed between the carboxyl groups in (I), or between the carboxyl and carboxylate groups in (II) and (III). 相似文献
10.
Deepak Chopra T. P. Mohan B. Vishalakshi T. N. Guru Row 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(9):o540-o543
The crystal structures of the title compounds, viz. C24H14F2N2O2, (I), and C25H17FN2O2, (II), respectively, have been determined in order to unravel the role of an ordered F atom in generating stable supramolecular assemblies. On changing the substitution from fluorine to a methyl group, C—H⋯F interactions are replaced by C—H⋯π interactions, revealing the importance of such weak interactions when present alongside N—H⋯O and C—H⋯O hydrogen bonds. The dihedral angle between the planes of the 4‐fluorophenyl ring and the pyridine ring is 26.8 (1)° in (I), while that between the planes of the 4‐methylphenyl and pyridine rings is 29.5 (1)° in (II). 相似文献
11.
Katharine F. Bowes Christopher Glidewell John N. Low Manuel Melguizo Antonio Quesada 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(1):o4-o8
Crystallization of 2‐amino‐4‐chloro‐6‐morpholinopyrimidine, C8H11ClN4O, (I), yields two polymorphs, both with space group P21/c, having Z′ = 1 (from diethyl ether solution) and Z′ = 2 (from dichloromethane solution), denoted (Ia) and (Ib), respectively. In polymorph (Ia), the molecules are linked by an N—H⋯O and an N—H⋯N hydrogen bond into sheets built from alternating R(8) and R(40) rings. In polymorph (Ib), one molecule acts as a triple acceptor of hydrogen bonds and the other acts as a single acceptor; one N—H⋯O and three N—H⋯N hydrogen bonds link the molecules in a complex chain containing two types of R(8) and one type of R(18) ring. 2‐Amino‐4‐chloro‐6‐piperidinopyrimidine, C9H13ClN4, (II), which is isomorphous with polymorph (Ib), also has Z′ = 2 in P21/c, and the molecules are linked by three N—H⋯N hydrogen bonds into a centrosymmetric four‐molecule aggregate containing three R(8) rings. 相似文献
12.
Meng-Ying Sun Su-Xiang Wu Xin-Bo Zhou Jian-Ming Gu Xiu-Rong Hu 《Acta Crystallographica. Section C, Structural Chemistry》2016,72(4):291-296
Regorafenib {systematic name: 4‐[4‐({[4‐chloro‐3‐(trifluoromethy)phenyl]carbamoyl}amino)‐3‐fluorophenoxy]‐1‐methylpyridine‐2‐carboxamide}, C21H15ClF4N4O3, is a potent anticancer and anti‐angiogenic agent that possesses various activities on the VEGFR, PDGFR, raf and/or flt‐3 kinase signaling molecules. The compound has been crystallized as polymorphic form I and as the monohydrate, C21H15ClF4N4O3·H2O. The regorafenib molecule consists of biarylurea and pyridine‐2‐carboxamide units linked by an ether group. A comparison of both forms shows that they differ in the relative orientation of the biarylurea and pyridine‐2‐carboxamide units, due to different rotations around the ether group, as measured by the C—O—C bond angles [119.5 (3)° in regorafenib and 116.10 (15)° in the monohydrate]. Meanwhile, the conformational differences are reflected in different hydrogen‐bond networks. Polymorphic form I contains two intermolecular N—H…O hydrogen bonds, which link the regorafenib molecules into an infinite molecular chain along the b axis. In the monohydrate, the presence of the solvent water molecule results in more abundant hydrogen bonds. The water molecules act as donors and acceptors, forming N—H…O and O—H…O hydrogen‐bond interactions. Thus, R42(28) ring motifs are formed, which are fused to form continuous spiral ring motifs along the a axis. The (trifluoromethyl)phenyl rings protrude on the outside of these motifs and interdigitate with those of adjacent ring motifs, thereby forming columns populated by halogen atoms. 相似文献
13.
brahim Uar Ahmet Bulut Okan Zafer Yeilel Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(8):o585-o588
The crystal structure determinations of picolinamidium squarate, C6H7N2O+·C4O4−, (I), and di‐p‐toluidinium squarate dihydrate, 2C7H10N+·C4O42−·2H2O, (II), are reported. While salt formation occurs by donation of one H atom from squaric acid to the picolinamide molecule in (I), in compound (II), each squaric acid molecule donates one H atom to the p‐toluidine N atom of two trans p‐toluidine molecules. In (I), the pyridine ring is coplanar with the squarate monoanion through imposed crystallographic mirror symmetry; in (II), the dihedral angle between the p‐toluidine moiety and the squarate dianion is 70.71 (1)°. In (I), a three‐dimensional structure is formed via van der Waals interactions between parallel planes of molecules, with hydrogen‐bond interactions (N—H⋯O and O—H⋯O) acting within the planes; hydrogen bonds form a three‐dimensional network in (II). 相似文献
14.
Colin R. Wilson Orde Q. Munro 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(10):o513-o516
The crystal structures of two para‐substituted aryl derivatives of pyridine‐2‐carboxamide, namely N‐(4‐fluorophenyl)pyridine‐2‐carboxamide, C12H9FN2O, (I), and N‐(4‐nitrophenyl)pyridine‐2‐carboxamide, C12H9N3O3, (II), have been studied. Compound (I) exhibits unconventional aryl–carbonyl C—H...O and pyridine–fluorine C—H...F hydrogen bonding in two dimensions and well defined π‐stacking involving pyridine rings in the third dimension. The conformation of (II) is more nearly planar than that of (I) and the intermolecular interactions comprise one‐dimensional aryl–carbonyl C—H...O hydrogen bonds leading to a stepped or staircase‐like progression of loosely π‐stacked molecules. The close‐packed layers of planar π‐stacked molecules are related by inversion symmetry. Two alternating interplanar separations of 3.439 (1) and 3.476 (1) Å are observed in the crystal lattice and are consistent with a repetitive packing sequence, ABA′B′AB…, for the π‐stacked inversion pairs of (II). 相似文献
15.
Dominik Cin
i Branko Kaitner 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(4):o226-o229
In the title compounds, 4‐carboxyanilinium bromide, C7H8NO2+·Br−, (I), and 4‐acetylanilinium bromide, C8H10NO+·Br−, (II), each asymmetric unit contains a discrete cation with a protonated amino group and a halide anion. Both crystal structures are characterized by two‐dimensional hydrogen‐bonded networks. The ions in (I) are connected via N—H...Br, N—H...O and O—H...Br hydrogen bonds, with three characteristic graph‐set motifs, viz. C(8), C21(4) and R32(8). The centrosymmetric hydrogen‐bonded R22(8) dimer motif characteristic of carboxylic acids is absent. The ions in (II) are connected via N—H...Br and N—H...O hydrogen bonds, with two characteristic graph‐set motifs, viz. C(8) and R42(8). The significance of this study lies in its illustration of the differences between the supramolecular aggregations in two similar compounds. The presence of the methyl group in (II) at the site corresponding to the hydroxyl group in (I) results in a significantly different hydrogen‐bonding arrangement. 相似文献
16.
Packianathan Thomas Muthiah Kasthuri Balasubramani Urszula Rychlewska Agnieszka Plutecka 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(10):o605-o607
In the crystal structure of the title compound, C6H10N3+·C7H5O3−, the asymmetric unit contains four crystallographically independent 2‐amino‐4,6‐dimethylpyrimidinium and salicylate ions (Z = 8). In each of these, one of the pyrimidine N atoms is protonated, and the carboxylate group of the salicylate ion interacts with the pyrimidine group through a pair of N—H⋯O hydrogen bonds, forming an R22(8) motif. The pyrimidine cations also form base pairs via a pair of N—H⋯N hydrogen bonds (involving the amino group and the unprotonated ring N atom), forming another R22(8) motif. Three such R22(8) motifs, fused together, constitute a closed cyclic aggregate, and the linking of these aggregates, arranged in consecutive layers, can be analysed in terms of off‐face stacking interactions. 相似文献
17.
Nadia Marino Giuseppe Bruno Archimede Rotondo Giovanna Brancatelli Francesco Nicol 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(10):o587-o589
The title compound, C8H8NO4+·Cl−·H2O, is the chlorohydrated form of 2‐aminobenzene‐1,4‐dicarboxylic acid, the basic crystal structure of which is still not known. Molecules are linked by classical N—H⋯O, O—H⋯O, N—H⋯Cl and O—H⋯Cl hydrogen bonds, mainly along the molecular plane, into sheets built by unusual R64(26), R64(22) and R43(22) rings. The stacking between layers is stabilized by another N—H⋯Cl hydrogen bond and by π–π interactions between aromatic rings facing each other. 相似文献
18.
19.
Vijayakumar N. Sonar Sean Parkin Peter A. Crooks 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(10):o405-o407
In the title compounds, C10H8N2O2, (I), and C12H12N2O2, (II), the two carbonyl groups are oriented with torsion angles of −149.3 (3) and −88.55 (15)°, respectively. The single‐bond distances linking the two carbonyl groups are 1.528 (4) and 1.5298 (17) Å, respectively. In (I), the molecules are linked by an elaborate system of N—H...O hydrogen bonds, which form adjacent R22(8) and R42(8) ring motifs to generate a ladder‐like construct. Adjacent ladders are further linked by N—H...O hydrogen bonds to build a three‐dimensional network. The hydrogen bonding in (II) is far simpler, consisting of helical chains of N—H...O‐linked molecules that follow the 21 screw of the b axis. It is the presence of an elaborate hydrogen‐bonding system in the crystal structure of (I) that leads to the different torsion angle for the orientation of the two adjacent carbonyl groups from that in (II). 相似文献
20.
Carlos E. M. Carvalho Solange M. S. V. Wardell James L. Wardell Janet M. S. Skakle John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(1):o28-o32
Molecules of the title compounds N2‐(benzoyloxy)benzamidine, C14H12N2O2, (I), N2‐(2‐hydroxybenzoyloxy)benzamidine, C14H12N2O3, (II), and N2‐benzoyloxy‐2‐hydroxybenzamidine, C14H12N2O3, (III), all have extended chain conformations, with the aryl groups remote from one another. In (I), the molecules are linked into chains by a single N—H⋯N hydrogen bond [H⋯N = 2.15 Å, N⋯N = 3.029 (2) Å and N—H⋯N = 153°] and these chains are linked into sheets by means of aromatic π–π stacking interactions. There is one intramolecular O—H⋯O hydrogen bond in (II), and a combination of one three‐centre N—H⋯(N,O) hydrogen bond [H⋯N = 2.46 Å, H⋯O = 2.31 Å, N⋯N = 3.190 (2) Å, N⋯O = 3.146 (2) Å, N—H⋯N = 138° and N—H⋯O = 154°] and one two‐centre C—H⋯O hydrogen bond [H⋯O = 2.46 Å, C⋯O = 3.405 (2) Å and C—H⋯O = 173°] links the molecules into sheets. In (III), an intramolecular O—H⋯N hydrogen bond and two N—H⋯O hydrogen bonds [H⋯O = 2.26 and 2.10 Å, N⋯O = 2.975 (2) and 2.954 (2) Å, and N—H⋯O = 138 and 163°] link the molecules into sheets. 相似文献